MolNFT v1 · #179344 · protein
Kelch domain of human KEAP1 bound to NRF2 cyclic peptide, C[AHX- dpetge]
7K2Q · Kelch-like ech-associated protein 1: “Kelch domain of human KEAP1 bound to NRF2 cyclic peptide, C[AHX- dpetge]”. X-ray diffraction, 1 ligand (ACA), 5 pockets (best druggability 0.77). MolNFT v1 #179344 on GenesisL1: 3D structure…
- PDB
- 7K2Q
- Type
- protein
- Length
- 577 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Kelch-like ech-associated protein 1; Aca-asp-pro-glu-thr-gly-glu
- UniProt
- Q14145
- Ligands
- ACA
- Pockets
- 5 · best druggability 0.77
Structure
x-ray diffraction · 3 distinct chains · 0% helix, 52% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Kelch-like ech-associated protein 1 | protein | 288 | 0% helix, 51% strand | Q14145 |
| B | Kelch-like ech-associated protein 1 | protein | 283 | 0% helix, 54% strand | Q14145 |
| P | Aca-asp-pro-glu-thr-gly-glu | protein | 6 | 0% helix, 0% strand | — |
Ligands and binding sites
- ACA · 6-aminohexanoic acid · ligand · chains B, P
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 403 | 0.77 | 0.86 | 41 | empty |
| 2 | 520 | 0.72 | 0.81 | 56 | empty |
| 3 | 110 | 0.38 | 0.75 | 15 | empty |
| 4 | 96 | 0.38 | 0.76 | 14 | empty |
| 5 | 59 | 0.31 | 0.76 | 19 | empty |
Interfaces
2 interfaces between chains.
- A–B · 775 Ų buried · 7 hydrogen bonds · protein-protein
- B–P · 456 Ų buried · 15 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 7K2Q · Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[Ahx-DPETGE] · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt Q14145
- Elsewhere: RCSB PDB 7K2Q · PDBe 7K2Q · UniProt Q14145
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